(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one

C19H23N3O3 — CID 95341656

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@H](n2ccnc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O3/c1-14(15-4-5-17-18(11-15)25-10-9-24-17)19(23)21-7-2-3-16(12-21)22-8-6-20-13-22/h4-6,8,11,13-14,16H,2-3,7,9-10,12H2,1H3/t14-,16-/m0/s1
InChIKeyYJAHZTWQRUFKKZ-HOCLYGCPSA-N
MW341.41 g/mol
LogP2.62
Rot. Bonds3

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one (PubChem CID 95341656) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
PubChem CID95341656
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@H](n2ccnc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O3/c1-14(15-4-5-17-18(11-15)25-10-9-24-17)19(23)21-7-2-3-16(12-21)22-8-6-20-13-22/h4-6,8,11,13-14,16H,2-3,7,9-10,12H2,1H3/t14-,16-/m0/s1
InChIKeyYJAHZTWQRUFKKZ-HOCLYGCPSA-N
XLogP2.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312405
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
(2S)-2-[ethyl(methyl)amino]-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-phenylethanone
CID 95315157
N-[1-(4-chlorophenyl)ethyl]-3-imidazol-1-ylpiperidine-1-carboxamide
CID 166192757
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95302193
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95341948
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95313053
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95978298
N-[(1S)-1-cyclopentyl-2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 95313828
(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94035597
2-(3,4-dichlorophenyl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313849
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95341550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one (CID 95341656) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one is C[C@H](C(=O)N1CCC[C@H](n2ccnc2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one?
The InChIKey is YJAHZTWQRUFKKZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14(15-4-5-17-18(11-15)25-10-9-24-17)19(23)21-7-2-3-16(12-21)22-8-6-20-13-22/h4-6,8,11,13-14,16H,2-3,7,9-10,12H2,1H3/t14-,16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 95341656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).